3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 603916
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C1CCCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)C2CCCC2)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C27H31FN4O3/c28-22-7-3-6-21(15-22)27(17-25(34)32(26(27)35)19-20-5-4-10-29-18-20)16-24(33)31-13-11-30(12-14-31)23-8-1-2-9-23/h3-7,10,15,18,23H,1-2,8-9,11-14,16-17,19H2
• InChIKey: ANVTWMNQVKPPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4977514
• LogD (pH = 7.4): 1.3410667
• Log P: 2.0790696
• 摩尔折射率: 129.366 cm^3
• 极化性: 49.99253 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.14
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6